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MMsINC code: MMs01871968

Type: Tautomer
Formula: C₁₂H₁₈N₂O

SMILES:

O\N=C(/CCCCCC)\c1ncccc1

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-9-12(14-15)11-8-6-7-10-13-11/h6-8,10,15H,2-5,9H2,1H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5362 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.6698	SlogP: 3.2303	Reactive groups: 0

Topological Properties
Globularity: 0.0192906	Sterimol/B1: 2.42784	Sterimol/B2: 2.44049	Sterimol/B3: 4.29394
Sterimol/B4: 5.00896	Sterimol/L: 16.2449

Surface and Volume Properties
Accessible surface: 471.815	Positive charged surface: 348.823	Negative charged surface: 122.992	Volume: 223.625
Hydrophobic surface: 368.706	Hydrophilic surface: 103.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01871967
IBS-ZINC03882811